3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine

C17H27ClN2 — CID 79051085

IUPAC3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C17H27ClN2/c1-17(2,20-11-5-3-4-6-12-20)16(19)13-14-7-9-15(18)10-8-14/h7-10,16H,3-6,11-13,19H2,1-2H3
InChIKeyFEVWURRSELWTSJ-UHFFFAOYSA-N
MW294.87 g/mol
LogP3.86
Rot. Bonds4

About 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine

3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine (PubChem CID 79051085) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
PubChem CID79051085
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C17H27ClN2/c1-17(2,20-11-5-3-4-6-12-20)16(19)13-14-7-9-15(18)10-8-14/h7-10,16H,3-6,11-13,19H2,1-2H3
InChIKeyFEVWURRSELWTSJ-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
CID 79050927
3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
CID 79050778
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056042
1-(4-chlorophenyl)-N-ethyl-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79052033
2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine
CID 79050777
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 103040217
1-(3,5-dimethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056550
3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
CID 79051816
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
1-(3-chloro-4-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79045476
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055879

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine (CID 79051085) is 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine is CC(C)(C(N)Cc1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine?
The InChIKey is FEVWURRSELWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-17(2,20-11-5-3-4-6-12-20)16(19)13-14-7-9-15(18)10-8-14/h7-10,16H,3-6,11-13,19H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine has a molecular weight of 294.87 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79051085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).